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Computation of the Hartree-Fock Exchange by the Tensor-Structured Methods
2010
Computational Methods in Applied Mathematics
We introduce the novel numerical method for fast and accurate evaluation of the exchange part of the Fock operator in the Hartree-Fock equation which is the (nonlocal) integral operator in R 3 × R 3 . Usually, this challenging computational problem is solved by laborious analytical evaluation of the two-electron integrals using "analytically separable" Galerkin basis functions, like Gaussians. Instead, we employ the agglomerated "grey-box" numerical computation of the corresponding
doi:10.2478/cmam-2010-0012
fatcat:w37y4i7ilrbsjb77xmswmktkma